@MOLECULE DB01122 78 79 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.9999 -4.0866 6.3948 Cl 1 noname -0.0777 2 C1 16.0808 -5.4317 5.3799 C.2 1 noname 0.0073 3 C2 15.1852 -5.5612 4.3249 C.2 1 noname 0.0019 4 C3 17.0432 -6.4105 5.5987 C.2 1 noname -0.0227 5 C4 15.2519 -6.6695 3.4886 C.2 1 noname -0.0308 6 C5 14.1744 -4.5331 4.0950 C.3 1 noname 0.0179 7 C6 17.1099 -7.5188 4.7625 C.2 1 noname -0.0502 8 C7 16.2142 -7.6483 3.7074 C.2 1 noname -0.0533 9 N1 12.9629 -4.8648 4.8432 N.4 1 noname 0.0163 10 C8 11.9507 -3.8353 4.6130 C.3 1 noname 0.0036 11 C9 12.4522 -6.1592 4.3946 C.3 1 noname -0.0127 12 C10 13.2743 -4.9318 6.2701 C.3 1 noname -0.0127 13 C11 10.6829 -4.1825 5.3960 C.3 1 noname 0.0515 14 C12 12.1264 -6.0892 2.9013 C.3 1 noname -0.0162 15 C13 12.0065 -5.2790 7.0530 C.3 1 noname -0.0162 16 N2 9.7067 -3.1896 5.1740 N.3 1 noname -0.0473 17 C14 8.5069 -3.2861 5.7630 C.2 1 noname 0.0816 18 O1 8.2532 -4.2563 6.5092 O.2 1 noname -0.2658 19 C15 7.5446 -2.3072 5.5442 C.2 1 noname 0.0816 20 O2 7.7983 -1.3370 4.7980 O.2 1 noname -0.2658 21 N3 6.3448 -2.4037 6.1332 N.3 1 noname -0.0473 22 C16 5.3686 -1.4108 5.9112 C.3 1 noname 0.0515 23 C17 4.1008 -1.7580 6.6942 C.3 1 noname 0.0036 24 N4 3.0886 -0.7285 6.4640 N.4 1 noname 0.0163 25 C18 1.8772 -1.0603 7.2122 C.3 1 noname 0.0179 26 C19 3.5993 0.5659 6.9126 C.3 1 noname -0.0127 27 C20 2.7772 -0.6615 5.0371 C.3 1 noname -0.0127 28 C21 0.8663 -0.0321 6.9823 C.2 1 noname 0.0019 29 C22 3.9251 0.4959 8.4059 C.3 1 noname -0.0162 30 C23 2.2428 -2.0161 4.5677 C.3 1 noname -0.0162 31 C24 -0.3782 -0.1322 7.5933 C.2 1 noname 0.0073 32 C25 1.1485 1.0467 6.1526 C.2 1 noname -0.0308 33 Cl2 -0.7206 -1.4416 8.6004 Cl 1 noname -0.0777 34 C26 -1.3405 0.8466 7.3745 C.2 1 noname -0.0227 35 C27 0.1862 2.0256 5.9338 C.2 1 noname -0.0533 36 C28 -1.0584 1.9255 6.5447 C.2 1 noname -0.0502 37 H1 17.7455 -6.3090 6.4261 H 1 noname 0.0638 38 H2 14.5495 -6.7710 2.6613 H 1 noname 0.0628 39 H3 14.5642 -3.6084 4.5207 H 1 noname 0.0996 40 H4 13.9141 -4.5791 3.0376 H 1 noname 0.0996 41 H5 17.8645 -8.2864 4.9341 H 1 noname 0.0623 42 H6 16.2665 -8.5174 3.0517 H 1 noname 0.0622 43 H7 12.3563 -2.9159 5.0351 H 1 noname 0.0954 44 H8 11.7063 -3.8865 3.5520 H 1 noname 0.0954 45 H9 13.2732 -6.8654 4.5192 H 1 noname 0.0937 46 H10 11.5148 -6.3136 4.9288 H 1 noname 0.0937 47 H11 13.9706 -5.7622 6.3867 H 1 noname 0.0937 48 H12 13.5740 -3.9245 6.5595 H 1 noname 0.0937 49 H13 10.2644 -5.0974 4.9765 H 1 noname 0.0500 50 H14 10.9144 -4.1268 6.4596 H 1 noname 0.0500 51 H15 12.0389 -7.0991 2.5008 H 1 noname 0.0296 52 H16 11.1845 -5.5593 2.7595 H 1 noname 0.0296 53 H17 12.9235 -5.5593 2.3799 H 1 noname 0.0296 54 H18 12.2126 -5.2225 8.1218 H 1 noname 0.0296 55 H19 11.2167 -4.5725 6.7975 H 1 noname 0.0296 56 H20 11.6869 -6.2893 6.7975 H 1 noname 0.0296 57 H21 9.8707 -2.3902 4.5789 H 1 noname 0.1317 58 H22 6.1808 -3.2031 6.7283 H 1 noname 0.1317 59 H23 5.7871 -0.4959 6.3307 H 1 noname 0.0500 60 H24 5.1371 -1.4665 4.8476 H 1 noname 0.0500 61 H25 3.6952 -2.6775 6.2721 H 1 noname 0.0954 62 H26 4.3452 -1.7068 7.7552 H 1 noname 0.0954 63 H27 1.4873 -1.9849 6.7865 H 1 noname 0.0996 64 H28 2.1374 -1.0143 8.2696 H 1 noname 0.0996 65 H29 4.5368 0.7203 6.3784 H 1 noname 0.0937 66 H30 2.7783 1.2720 6.7880 H 1 noname 0.0937 67 H31 1.9683 0.0626 4.9400 H 1 noname 0.0937 68 H32 3.7268 -0.4892 4.5304 H 1 noname 0.0937 69 H33 3.9925 -0.5473 8.7145 H 1 noname 0.0296 70 H34 4.8771 0.9925 8.5937 H 1 noname 0.0296 71 H35 3.1380 0.9925 8.9732 H 1 noname 0.0296 72 H36 2.0002 -2.6311 5.4343 H 1 noname 0.0296 73 H37 1.3459 -1.8645 3.9671 H 1 noname 0.0296 74 H38 3.0017 -2.5178 3.9671 H 1 noname 0.0296 75 H39 2.1244 1.1252 5.6735 H 1 noname 0.0628 76 H40 -2.3164 0.7682 7.8536 H 1 noname 0.0638 77 H41 0.4074 2.8716 5.2831 H 1 noname 0.0622 78 H42 -1.8130 2.6931 6.3731 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 19 20 2 21 19 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 24 26 1 27 24 27 1 28 25 28 1 29 26 29 1 30 27 30 1 31 28 31 2 32 28 32 1 33 31 33 1 34 31 34 1 35 32 35 2 36 34 36 2 37 35 36 1 38 4 37 1 39 5 38 1 40 6 39 1 41 6 40 1 42 7 41 1 43 8 42 1 44 10 43 1 45 10 44 1 46 11 45 1 47 11 46 1 48 12 47 1 49 12 48 1 50 13 49 1 51 13 50 1 52 14 51 1 53 14 52 1 54 14 53 1 55 15 54 1 56 15 55 1 57 15 56 1 58 16 57 1 59 21 58 1 60 22 59 1 61 22 60 1 62 23 61 1 63 23 62 1 64 25 63 1 65 25 64 1 66 26 65 1 67 26 66 1 68 27 67 1 69 27 68 1 70 29 69 1 71 29 70 1 72 29 71 1 73 30 72 1 74 30 73 1 75 30 74 1 76 32 75 1 77 34 76 1 78 35 77 1 79 36 78 1 @SUBSTRUCTURE 1 noname 1